5-methyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 433616
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c1(=O)c2c(ncn1C(Cc1nccnc1)C)scc2C
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C(Cc1cnccn1)C
• InChI: InChI=1S/C14H14N4OS/c1-9-7-20-13-12(9)14(19)18(8-17-13)10(2)5-11-6-15-3-4-16-11/h3-4,6-8,10H,5H2,1-2H3
• InChIKey: FGXYVNIXAJFFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-[1-(pyrazin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-(1-methyl-2-pyrazin-2-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4318385
• LogD (pH = 7.4): 1.4324572
• Log P: 1.4324651
• 摩尔折射率: 77.9978 cm^3
• 极化性: 28.778893 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.94
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3